Sc4CoIr2Pd

Alexandria ALEX

Alex-ID: agm017105282 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Sc4CoIr2Pd

Alex-ID

agm017105282

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

134.18

Å³

晶胞参数 a

7.8956

晶胞参数 b

7.8956

晶胞参数 c

7.8956

α 角

33.59

β 角

33.59

γ 角

33.59

组成

元素组成（原子分数）

组成信息

化学式

Sc4CoIr2Pd

4.00 · 50.0%

1.00 · 12.5%

2.00 · 25.0%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0037

eV/atom

形成能

-0.8498

eV/atom

校正后总能量

-62.1635

原始总能量

-62.1635

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.2558

总磁矩

-0.0017

μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

Sc2IrPd Sc2CoIr

计算时间

2024-08-04 19:45:48.078111

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017105282).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm017105282
data_agm017105282
_cell_length_a     7.89555
_cell_length_b     7.89555
_cell_length_c     7.89555
_cell_angle_alpha  33.58693
_cell_angle_beta   33.58693
_cell_angle_gamma  33.58693
_cell_volume       134.17705
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.37267 0.37267 0.37267 1.00000
  Sc2 Sc 0.87785 0.87785 0.87785 1.00000
  Sc3 Sc 0.12215 0.12215 0.12215 1.00000
  Sc4 Sc 0.62733 0.62733 0.62733 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.74944 0.74944 0.74944 1.00000
  Ir2 Ir 0.25056 0.25056 0.25056 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000

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